3β,20-dihydroxy-(20S)-27-norcholest-5-en-25-one ethylene ketal 3-(2'-tetrahydropyranyl) ether

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: 3β,20-dihydroxy-(20S)-27-norcholest-5-en-25-one ethylene ketal 3-(2'-tetrahydropyranyl) ether
• 英文别名: (2S)-2-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methyl-1,3-dioxolan-2-yl)pentan-2-ol
• 化学式: C₃₃H₅₄O₅
• 分子量: 530.789
• InChiKey: ZDGGFLFUMIOUEB-OEOLHABHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  38
• 可旋转键数：
  7
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.94
• 拓扑面积：
  57.2
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  孕烯醇酮 在 对甲苯磺酸 、 magnesium 、 碘甲烷 作用下， 以 四氢呋喃 、 二氯甲烷 、 苯 为溶剂， 反应 5.58h， 生成 3β,20-dihydroxy-(20S)-27-norcholest-5-en-25-one ethylene ketal 3-(2'-tetrahydropyranyl) ether
  参考文献：
  名称：

  High-field NMR studies of 3β-tetrahydropyranyloxy steroids

  摘要：

  Comprehensive NMR studies were carried out on 3 beta-hydroxy-pregnene and cholestene analogs, each containing a tetrahydropyranyl ether group at the 3-position. Two-dimensional NMR experiments (COSY, TOCSY, HSQC, and HSQC-TOCSY) permitted the complete assignments of both the (1)H and (13)C resonances of these derivatives in deuterated benzene or chloroform. The aromatic solvent-induced NMR signal shifts (ASIS) were also investigated. (C) 2000 Elsevier Science Inc. All rights reserved.

  DOI：

  10.1016/s0039-128x(00)00103-3

文献信息

• High-field NMR studies of 3β-tetrahydropyranyloxy steroids
  作者：Z Szendi

  DOI：10.1016/s0039-128x(00)00103-3

  日期：2000.7

  Comprehensive NMR studies were carried out on 3 beta-hydroxy-pregnene and cholestene analogs, each containing a tetrahydropyranyl ether group at the 3-position. Two-dimensional NMR experiments (COSY, TOCSY, HSQC, and HSQC-TOCSY) permitted the complete assignments of both the (1)H and (13)C resonances of these derivatives in deuterated benzene or chloroform. The aromatic solvent-induced NMR signal shifts (ASIS) were also investigated. (C) 2000 Elsevier Science Inc. All rights reserved.